I am really apologized for this inconvenience. But thank you very much for your help.

Exactly this is what I want with little addition: 

File with minimum energy
1 10 20 30 40
2 20 30 45 50

Another file
1 10 11 50 50
2 20 21 60 60

I want:
R 11 100 30
R 21 120  5

30 = (50 + 50) - (30 + 40)
 5 = (60 + 60) - (45 + 50)
Where
100 = 50 + 50
120 = 60 + 60 
.

[download]

I further explain in detail.

The below code which I have already posted (I am posting again)is giving me an output file with Bond Length R, Delocalization Range and Sum of EDRA and EDRB ($4+$5).

 use strict; 

# Find the lowest-energy geometry 

# Prepare array EDRvars0 containg the EDR at each u from that geometrr
+y 

open(F,">results.txt");
print F "# Bond_length Delocalization_length EDR \n";

# Loop over all log files 
foreach my $f (<*log>){
    my $c=`grep -c "Normal term" $f`; chomp($c); # Avoid files that do
+dn't converge 
    if($c>0){

        # Find the bond length. We assume this is built into the file 
+name 
        my $R = $f;
        $R=~s/.log//;
        $R=~s/.*_//;

        # Find the U valnes 
        my $Ustr = `grep -A37 "EDR alpha" $f | tail -n35|awk "{print \
+\\$3}"`;
        my @Uvars = split(/\n/,$Ustr); # Convert them into an array 
        my $NU = scalar(@Uvars); # That array has $NU elements 

        # Find the <EDR(u)> and sum alpha and beta 
        my $EDRstr = `grep -A37 "EDR alpha" $f | tail -n35|awk "{print
+ \\\$4+\\\$5}"`;
        my @EDRvars = split(/\n/,$EDRstr);

        # Print the outputs 
        foreach my $i(0..$NU-1){
            print F sprintf("%8.3E %12.6E %12.6E\n",$R,$Uvars[$i],$EDR
+vars[$i]);
        }
        
    }
}
close(F);

[download]

The out put is like this:

 R        U        EDR(that is EDRA+EDRB)

Now in this output I want to add another column Delta EDR that gives me the difference in ERD of any file and EDR of lowest energy file. Like:

 R        U          EDR(that is EDRA+EDRB)       Delta EDR (That is {(<EDRA>+<EDRB>)each file}-{(<EDRA>+<EDRB>)file with minimum energy})

Mean I want to edit the above code in such a way that it give me fifth column in out put containing the {(<EDRA>+<EDRB>)each file}-{(<EDRA>+<EDRB>)file with minimum energy}).

I am waiting your kind reply.

In reply to Re^6: Making commond for large number of files by acrobat118
in thread Making commond for large number of files by acrobat118

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